MMsINC Database Search


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MMsINC code: MMs01636649

Type: Neutral
Formula: C₁₇H₂₅N₃O₅

SMILES:

O(CC)c1ccc(cc1OC)C(=O)NNC(=O)C(NC(=O)C)C(C)C

InChI:

InChI=1/C17H25N3O5/c1-6-25-13-8-7-12(9-14(13)24-5)16(22)19-20-17(23)15(10(2)3)18-11(4)21/h7-10,15H,6H2,1-5H3,(H,18,21)(H,19,22)(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.234 kcal/mol

Physical Properties
Molecular Weight: 351.403 g/mol	logS: -3.15415	SlogP: 1.0156	Reactive groups: 0

Topological Properties
Globularity: 0.0569511	Sterimol/B1: 2.54665	Sterimol/B2: 4.3079	Sterimol/B3: 4.61361
Sterimol/B4: 7.77939	Sterimol/L: 19.1719

Surface and Volume Properties
Accessible surface: 651.577	Positive charged surface: 440.302	Negative charged surface: 211.275	Volume: 339.25
Hydrophobic surface: 453.932	Hydrophilic surface: 197.645

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.